MMsINC Database Search


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MMsINC code: MMs02977124

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(CCNC(=O)C(=O)Nc1cc(OC)ccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H20N2O4/c1-26-17-9-5-8-16(14-17)23-21(25)20(24)22-12-13-27-19-11-4-7-15-6-2-3-10-18(15)19/h2-11,14H,12-13H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.358 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.53252	SlogP: 2.9821	Reactive groups: 0

Topological Properties
Globularity: 0.0863897	Sterimol/B1: 2.46606	Sterimol/B2: 3.06499	Sterimol/B3: 6.41182
Sterimol/B4: 7.63456	Sterimol/L: 17.9659

Surface and Volume Properties
Accessible surface: 657.533	Positive charged surface: 414.453	Negative charged surface: 232.376	Volume: 346.75
Hydrophobic surface: 552.933	Hydrophilic surface: 104.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.